Lot numbers can be found on the outside label of a product:
tert-Butyl 3-fluoro-4-nitrobenzoate
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CAS No. 157665-52-6
- Cat. No. CS-0127791
- Purity≥98%
- MDL No.None
*For research and further manufacturing use only, not for direct human use.
Structure of 157665-52-6
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General Information
- CAS No. 157665-52-6
- Cat. No. CS-0127791
- Purity ≥98%
- MDL No. None
- Storage Store at room temperature
- Shipping Room temperature in continental US; may vary elsewhere.
- Molecular Formula C₁₁H₁₂FNO₄
- Molecular Weight 241.22
- Synonym(s) Benzoic acid, 3-fluoro-4-nitro-, 1,1-dimethylethyl ester
- SMILES O=C(OC(C)(C)C)C1=CC=C([N+]([O-])=O)C(F)=C1
Description
tert-Butyl 3-fluoro-4-nitrobenzoate features a fluorinated aromatic core paired with a nitro group at the para position, enabling selective electrophilic substitution and serving as a key intermediate in medicinal chemistry. The tert-butyl ester facilitates protection and subsequent cleavage under mild acidic conditions. This compound exhibits enhanced stability and solubility in organic solvents, supporting efficient synthetic transformations in complex molecule assembly.
Application
tert-Butyl 3-fluoro-4-nitrobenzoate serves as a versatile building block in medicinal chemistry, enabling regioselective functionalization via the orthogonal reactivity of its fluoro and nitro groups. The tert-butyl ester provides bench stability and facile removal under mild acidic conditions, while the electron-withdrawing nitro group enhances electrophilicity for nucleophilic substitution or metal-catalyzed coupling reactions. This compound functions effectively in the synthesis of fluorinated aromatic scaffolds relevant to pharmaceutical development.
Synthesis
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Route1
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In-stock
403-21-4 -
75-65-0 - ~81%
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In-stock
157665-52-6
References
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Howes, Peter D.; Cleasby, Anne; Evans, Derek N.; Feilden, Helen; Smith, Paul W.; Sollis, Steven L.; Taylor, Neil; Wonacott, Alan J. European Journal of Medicinal Chemistry, 1999 , vol. 34, # 3 p. 225 - 234
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Route2
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In-stock
403-21-4
- ~%
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In-stock
157665-52-6
References
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Springer; Niculescu-Duvaz; Pedley Journal of Medicinal Chemistry, 1994 , vol. 37, # 15 p. 2361 - 2370
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Route3
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In-stock
446-34-4 - ~%
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In-stock
157665-52-6
References
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Howes, Peter D.; Cleasby, Anne; Evans, Derek N.; Feilden, Helen; Smith, Paul W.; Sollis, Steven L.; Taylor, Neil; Wonacott, Alan J. European Journal of Medicinal Chemistry, 1999 , vol. 34, # 3 p. 225 - 234
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Safety Information
Download SDS|
GHS Pictogram :
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GHS No : GHS07
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Signal Word : Warning
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UN#: N/A
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Class : N/A
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Packing Group : N/A
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Hazard Statements : H302-H315-H319-H335
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Precautionary Statements : P261-P264-P270-P271-P280-P302+P352-P304+P340-P330-P362+P364-P405-P501
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Quality Control
Computational Chemistry Data
- TPSA 69.44
- LogP 2.6892
- H_Acceptors 4
- H_Donors 0
- Rotatable_Bonds 2
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Key Words
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